REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nx0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADFDAVLKCW GPVEADYTTI GGLVLTRLFK EHPETQKLFP KFAGIAQADI DATA SEQUENCE AGNAAVSAHG ATVLKKLGEL LKAKGSHAAI LKPLANSHAT KHKIPINNFK DATA SEQUENCE LISEVLVKVM QEKAGLDAGG QTALRNVMGI IIADLEANYK ELGFSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.062 0.000 1.274 2 A CA 0.000 52.079 52.037 0.071 0.000 0.836 2 A CB 0.000 19.023 19.000 0.039 0.000 0.831 3 D N 0.114 120.532 120.400 0.031 0.000 2.178 3 D HA -0.023 4.896 4.640 0.466 0.000 0.202 3 D C 1.435 177.677 176.300 -0.097 0.000 0.974 3 D CA 1.195 55.157 54.000 -0.064 0.000 0.841 3 D CB -0.316 40.392 40.800 -0.153 0.000 0.953 3 D HN 0.487 nan 8.370 nan 0.000 0.478 4 F N 1.635 121.572 119.950 -0.021 0.000 2.134 4 F HA -0.148 4.656 4.527 0.461 0.000 0.299 4 F C 2.201 177.983 175.800 -0.029 0.000 1.097 4 F CA 0.993 58.970 58.000 -0.037 0.000 1.264 4 F CB -0.251 38.722 39.000 -0.044 0.000 1.001 4 F HN -0.124 nan 8.300 nan 0.000 0.479 5 D N 0.221 120.725 120.400 0.174 0.000 2.117 5 D HA -0.173 4.747 4.640 0.466 0.000 0.197 5 D C 2.350 178.692 176.300 0.070 0.000 0.987 5 D CA 1.461 55.520 54.000 0.098 0.000 0.829 5 D CB -0.718 40.125 40.800 0.072 0.000 0.961 5 D HN 0.265 nan 8.370 nan 0.000 0.460 6 A N 0.723 123.572 122.820 0.049 0.000 1.902 6 A HA -0.139 4.460 4.320 0.466 0.000 0.217 6 A C 2.553 180.163 177.584 0.044 0.000 1.181 6 A CA 1.281 53.339 52.037 0.034 0.000 0.623 6 A CB -0.689 18.317 19.000 0.012 0.000 0.818 6 A HN 0.159 nan 8.150 nan 0.000 0.443 7 V N -0.030 119.904 119.914 0.033 0.000 2.379 7 V HA -0.205 4.194 4.120 0.466 0.000 0.245 7 V C 2.488 178.657 176.094 0.125 0.000 1.044 7 V CA 1.757 64.093 62.300 0.061 0.000 1.036 7 V CB -0.728 31.089 31.823 -0.009 0.000 0.664 7 V HN 0.561 nan 8.190 nan 0.000 0.453 8 L N 0.812 122.092 121.223 0.094 0.000 2.191 8 L HA -0.175 4.445 4.340 0.466 0.000 0.212 8 L C 2.619 179.580 176.870 0.152 0.000 1.103 8 L CA 1.637 56.551 54.840 0.123 0.000 0.769 8 L CB -0.731 41.369 42.059 0.068 0.000 0.908 8 L HN 0.470 nan 8.230 nan 0.000 0.438 9 K N -0.193 120.272 120.400 0.109 0.000 2.281 9 K HA -0.184 4.415 4.320 0.466 0.000 0.203 9 K C 1.341 177.998 176.600 0.096 0.000 1.046 9 K CA 1.713 58.052 56.287 0.087 0.000 0.938 9 K CB -0.289 32.248 32.500 0.061 0.000 0.737 9 K HN 0.350 nan 8.250 nan 0.000 0.458 10 C N -0.480 118.902 119.300 0.137 0.000 3.491 10 C HA 0.242 4.981 4.460 0.466 0.000 0.298 10 C C 1.464 176.557 174.990 0.171 0.000 1.424 10 C CA -1.180 57.910 59.018 0.120 0.000 1.772 10 C CB -1.150 26.650 27.740 0.100 0.000 2.447 10 C HN 0.632 nan 8.230 nan 0.000 0.670 11 W N 1.854 123.157 121.300 0.005 0.000 2.800 11 W HA 0.073 5.034 4.660 0.502 0.000 0.249 11 W C 1.658 178.155 176.519 -0.037 0.000 1.294 11 W CA 1.078 58.425 57.345 0.003 0.000 1.402 11 W CB -0.112 29.369 29.460 0.035 0.000 1.126 11 W HN 0.473 nan 8.180 nan 0.000 0.652 12 G N 2.128 110.944 108.800 0.026 0.000 2.491 12 G HA2 -0.305 3.934 3.960 0.466 0.000 0.218 12 G HA3 -0.305 3.934 3.960 0.466 0.000 0.218 12 G C -0.897 173.874 174.900 -0.215 0.000 1.180 12 G CA 1.141 46.197 45.100 -0.073 0.000 0.774 12 G HN 0.178 nan 8.290 nan 0.000 0.562 13 P HA 0.022 nan 4.420 nan 0.000 0.222 13 P C 1.936 179.015 177.300 -0.368 0.000 1.147 13 P CA 0.511 63.471 63.100 -0.234 0.000 0.790 13 P CB 0.043 31.646 31.700 -0.161 0.000 0.780 14 V N 0.151 119.722 119.914 -0.571 0.000 2.283 14 V HA -0.199 4.200 4.120 0.466 0.000 0.243 14 V C 2.454 177.936 176.094 -1.020 0.000 1.039 14 V CA 1.868 63.684 62.300 -0.807 0.000 1.016 14 V CB -1.218 29.779 31.823 -1.376 0.000 0.650 14 V HN 0.162 nan 8.190 nan 0.000 0.449 15 E N 0.497 119.994 120.200 -1.172 0.000 2.204 15 E HA -0.180 4.449 4.350 0.466 0.000 0.195 15 E C 2.112 178.217 176.600 -0.824 0.000 0.990 15 E CA 1.098 56.702 56.400 -1.328 0.000 0.821 15 E CB -0.188 29.224 29.700 -0.479 0.000 0.750 15 E HN 0.564 nan 8.360 nan 0.000 0.477 16 A N 0.455 122.976 122.820 -0.499 0.000 2.015 16 A HA -0.112 4.487 4.320 0.466 0.000 0.219 16 A C 0.910 178.343 177.584 -0.252 0.000 1.163 16 A CA 1.333 53.197 52.037 -0.288 0.000 0.646 16 A CB 0.227 19.104 19.000 -0.204 0.000 0.806 16 A HN 0.228 nan 8.150 nan 0.000 0.448 17 D N -2.233 117.975 120.400 -0.320 0.000 3.060 17 D HA 0.203 5.122 4.640 0.466 0.000 0.326 17 D C -0.422 175.802 176.300 -0.127 0.000 1.253 17 D CA -0.292 53.600 54.000 -0.181 0.000 0.737 17 D CB 0.191 40.903 40.800 -0.146 0.000 1.260 17 D HN 0.256 nan 8.370 nan 0.000 0.542 18 Y N 0.767 121.009 120.300 -0.097 0.000 2.274 18 Y HA -0.172 4.350 4.550 -0.046 0.000 0.290 18 Y C 2.556 178.411 175.900 -0.075 0.000 1.145 18 Y CA 1.151 59.194 58.100 -0.095 0.000 1.203 18 Y CB -0.335 38.097 38.460 -0.046 0.000 0.984 18 Y HN 0.097 nan 8.280 nan 0.000 0.533 19 T N -1.194 113.422 114.554 0.103 0.000 2.701 19 T HA -0.149 4.480 4.350 0.466 0.000 0.263 19 T C 1.971 176.670 174.700 -0.002 0.000 1.040 19 T CA 2.013 64.137 62.100 0.040 0.000 1.147 19 T CB -0.564 68.323 68.868 0.031 0.000 0.865 19 T HN 0.310 nan 8.240 nan 0.000 0.426 20 T N 2.645 117.187 114.554 -0.021 0.000 2.708 20 T HA -0.025 4.604 4.350 0.466 0.000 0.266 20 T C 1.952 176.619 174.700 -0.056 0.000 1.037 20 T CA 0.857 62.931 62.100 -0.044 0.000 1.146 20 T CB -0.284 68.552 68.868 -0.053 0.000 0.865 20 T HN 0.183 nan 8.240 nan 0.000 0.435 21 I N 1.512 122.043 120.570 -0.065 0.000 2.315 21 I HA -0.031 4.418 4.170 0.466 0.000 0.248 21 I C 2.874 178.956 176.117 -0.059 0.000 1.117 21 I CA 1.154 62.406 61.300 -0.080 0.000 1.404 21 I CB -1.906 36.014 38.000 -0.133 0.000 1.071 21 I HN 0.302 nan 8.210 nan 0.000 0.419 22 G N 1.046 109.829 108.800 -0.027 0.000 2.418 22 G HA2 -0.191 4.049 3.960 0.466 0.000 0.217 22 G HA3 -0.191 4.049 3.960 0.466 0.000 0.217 22 G C 1.760 176.610 174.900 -0.083 0.000 1.158 22 G CA 0.887 45.964 45.100 -0.039 0.000 0.771 22 G HN 0.461 nan 8.290 nan 0.000 0.545 23 G N 0.873 109.626 108.800 -0.079 0.000 2.418 23 G HA2 -0.151 4.089 3.960 0.466 0.000 0.217 23 G HA3 -0.151 4.089 3.960 0.466 0.000 0.217 23 G C 1.819 176.646 174.900 -0.123 0.000 1.158 23 G CA 0.763 45.797 45.100 -0.108 0.000 0.771 23 G HN 0.421 nan 8.290 nan 0.000 0.545 24 L N 0.156 121.321 121.223 -0.097 0.000 2.042 24 L HA -0.120 4.500 4.340 0.466 0.000 0.210 24 L C 3.008 179.810 176.870 -0.113 0.000 1.076 24 L CA 0.660 55.444 54.840 -0.093 0.000 0.749 24 L CB -0.579 41.435 42.059 -0.075 0.000 0.893 24 L HN 0.105 nan 8.230 nan 0.000 0.432 25 V N 0.033 119.879 119.914 -0.113 0.000 2.307 25 V HA -0.273 4.126 4.120 0.466 0.000 0.245 25 V C 2.356 178.317 176.094 -0.222 0.000 1.045 25 V CA 1.636 63.864 62.300 -0.120 0.000 1.024 25 V CB -0.327 31.450 31.823 -0.077 0.000 0.651 25 V HN 0.340 nan 8.190 nan 0.000 0.449 26 L N -0.525 120.513 121.223 -0.308 0.000 2.109 26 L HA -0.131 4.488 4.340 0.466 0.000 0.207 26 L C 2.617 179.050 176.870 -0.729 0.000 1.086 26 L CA 1.662 56.123 54.840 -0.633 0.000 0.760 26 L CB -0.957 40.733 42.059 -0.615 0.000 0.910 26 L HN 0.360 nan 8.230 nan 0.000 0.437 27 T N -0.693 113.644 114.554 -0.362 0.000 2.708 27 T HA -0.249 4.381 4.350 0.466 0.000 0.266 27 T C 2.033 176.646 174.700 -0.145 0.000 1.037 27 T CA 1.467 63.451 62.100 -0.194 0.000 1.146 27 T CB -0.191 68.608 68.868 -0.114 0.000 0.865 27 T HN 0.250 nan 8.240 nan 0.000 0.435 28 R N 0.253 120.667 120.500 -0.143 0.000 2.115 28 R HA 0.009 4.628 4.340 0.466 0.000 0.230 28 R C 2.361 178.630 176.300 -0.053 0.000 1.111 28 R CA 0.797 56.851 56.100 -0.078 0.000 0.976 28 R CB -0.406 29.860 30.300 -0.058 0.000 0.870 28 R HN 0.271 nan 8.270 nan 0.000 0.445 29 L N 0.147 121.289 121.223 -0.134 0.000 2.012 29 L HA -0.133 4.487 4.340 0.466 0.000 0.210 29 L C 1.619 178.551 176.870 0.103 0.000 1.073 29 L CA 1.814 56.635 54.840 -0.031 0.000 0.748 29 L CB -0.507 41.399 42.059 -0.256 0.000 0.891 29 L HN 0.103 nan 8.230 nan 0.000 0.431 30 F N -0.146 119.822 119.950 0.030 0.000 2.325 30 F HA -0.047 4.764 4.527 0.472 0.000 0.299 30 F C 2.429 178.232 175.800 0.005 0.000 1.090 30 F CA 1.101 59.115 58.000 0.023 0.000 1.392 30 F CB -1.077 37.907 39.000 -0.027 0.000 1.053 30 F HN 0.166 nan 8.300 nan 0.000 0.521 31 K N 0.961 121.440 120.400 0.133 0.000 2.031 31 K HA -0.111 4.489 4.320 0.466 0.000 0.205 31 K C 1.711 178.299 176.600 -0.021 0.000 1.049 31 K CA 1.655 57.968 56.287 0.043 0.000 0.939 31 K CB -0.298 32.203 32.500 0.002 0.000 0.717 31 K HN 0.241 nan 8.250 nan 0.000 0.438 32 E N -1.057 119.088 120.200 -0.092 0.000 2.318 32 E HA -0.020 4.609 4.350 0.466 0.000 0.193 32 E C -0.089 176.177 176.600 -0.557 0.000 0.998 32 E CA 0.420 56.625 56.400 -0.324 0.000 0.859 32 E CB 0.246 29.697 29.700 -0.416 0.000 0.812 32 E HN 0.375 nan 8.360 nan 0.000 0.492 33 H N 0.101 119.221 119.070 0.083 0.000 2.379 33 H HA 0.138 4.973 4.556 0.464 0.000 0.229 33 H C -1.969 173.444 175.328 0.141 0.000 1.423 33 H CA -1.607 54.500 56.048 0.098 0.000 1.375 33 H CB 0.893 30.714 29.762 0.098 0.000 1.592 33 H HN 0.087 nan 8.280 nan 0.000 0.507 34 P HA -0.175 nan 4.420 nan 0.000 0.220 34 P C 1.462 178.840 177.300 0.131 0.000 1.148 34 P CA 1.067 64.251 63.100 0.140 0.000 0.803 34 P CB 0.454 32.196 31.700 0.070 0.000 0.782 35 E N 0.936 121.217 120.200 0.136 0.000 2.338 35 E HA -0.132 4.497 4.350 0.466 0.000 0.197 35 E C 1.400 178.085 176.600 0.141 0.000 1.007 35 E CA 1.738 58.205 56.400 0.111 0.000 0.849 35 E CB -1.637 28.122 29.700 0.099 0.000 0.774 35 E HN 0.323 nan 8.360 nan 0.000 0.506 36 T N -1.987 112.705 114.554 0.230 0.000 2.995 36 T HA -0.109 4.520 4.350 0.466 0.000 0.269 36 T C 1.918 176.830 174.700 0.353 0.000 1.091 36 T CA 1.038 63.322 62.100 0.306 0.000 1.128 36 T CB -0.106 69.011 68.868 0.414 0.000 0.891 36 T HN 0.220 nan 8.240 nan 0.000 0.492 37 Q N 1.811 121.691 119.800 0.133 0.000 2.167 37 Q HA -0.115 4.505 4.340 0.466 0.000 0.202 37 Q C 2.253 178.221 176.000 -0.053 0.000 0.970 37 Q CA 1.360 56.981 55.803 -0.304 0.000 0.855 37 Q CB -0.171 28.194 28.738 -0.621 0.000 0.911 37 Q HN 0.824 nan 8.270 nan 0.000 0.438 38 K N -0.237 120.167 120.400 0.006 0.000 2.362 38 K HA -0.100 4.499 4.320 0.466 0.000 0.200 38 K C 1.506 178.117 176.600 0.017 0.000 1.046 38 K CA 0.872 57.163 56.287 0.006 0.000 0.952 38 K CB -0.117 32.386 32.500 0.005 0.000 0.753 38 K HN 0.238 nan 8.250 nan 0.000 0.466 39 L N 0.314 121.567 121.223 0.051 0.000 2.552 39 L HA 0.114 4.733 4.340 0.466 0.000 0.227 39 L C 0.029 176.755 176.870 -0.241 0.000 1.146 39 L CA 0.132 54.927 54.840 -0.075 0.000 0.858 39 L CB -0.016 41.985 42.059 -0.097 0.000 0.969 39 L HN 0.078 nan 8.230 nan 0.000 0.451 40 F N -0.425 119.471 119.950 -0.090 0.000 2.366 40 F HA 0.321 5.128 4.527 0.466 0.000 0.357 40 F C -1.558 174.096 175.800 -0.244 0.000 1.107 40 F CA -2.155 55.728 58.000 -0.195 0.000 1.208 40 F CB 0.542 39.474 39.000 -0.113 0.000 1.464 40 F HN -0.193 nan 8.300 nan 0.000 0.501 41 P HA -0.192 nan 4.420 nan 0.000 0.218 41 P C 1.198 178.431 177.300 -0.113 0.000 1.146 41 P CA 1.543 64.591 63.100 -0.087 0.000 0.813 41 P CB 0.200 31.845 31.700 -0.091 0.000 0.778 42 K N -1.980 118.277 120.400 -0.239 0.000 2.211 42 K HA -0.057 4.543 4.320 0.466 0.000 0.203 42 K C 1.120 177.678 176.600 -0.070 0.000 1.050 42 K CA 1.108 57.241 56.287 -0.257 0.000 0.945 42 K CB -0.268 31.941 32.500 -0.485 0.000 0.732 42 K HN 0.196 nan 8.250 nan 0.000 0.451 43 F N 0.218 120.151 119.950 -0.028 0.000 2.717 43 F HA 0.318 5.122 4.527 0.462 0.000 0.297 43 F C 0.928 176.623 175.800 -0.175 0.000 1.113 43 F CA -1.378 56.558 58.000 -0.106 0.000 1.319 43 F CB -0.625 38.269 39.000 -0.176 0.000 1.097 43 F HN -0.231 nan 8.300 nan 0.000 0.595 44 A N 0.314 123.144 122.820 0.016 0.000 2.540 44 A HA 0.403 5.003 4.320 0.466 0.000 0.239 44 A C 1.635 179.198 177.584 -0.034 0.000 1.061 44 A CA 1.055 53.060 52.037 -0.052 0.000 0.758 44 A CB -0.715 18.265 19.000 -0.033 0.000 0.991 44 A HN 1.024 nan 8.150 nan 0.000 0.502 45 G N 1.357 110.125 108.800 -0.053 0.000 2.241 45 G HA2 -0.223 4.017 3.960 0.466 0.000 0.244 45 G HA3 -0.223 4.017 3.960 0.466 0.000 0.244 45 G C 0.251 175.135 174.900 -0.026 0.000 0.998 45 G CA 0.174 45.255 45.100 -0.030 0.000 0.621 45 G HN 0.881 nan 8.290 nan 0.000 0.519 46 I N 2.538 123.090 120.570 -0.031 0.000 2.517 46 I HA 0.413 4.862 4.170 0.466 0.000 0.285 46 I C 1.390 177.488 176.117 -0.032 0.000 1.106 46 I CA 0.074 61.360 61.300 -0.024 0.000 1.402 46 I CB 0.964 38.951 38.000 -0.021 0.000 1.399 46 I HN 0.410 nan 8.210 nan 0.000 0.535 47 A N 5.416 128.225 122.820 -0.019 0.000 2.561 47 A HA -0.071 4.529 4.320 0.466 0.000 0.234 47 A C 1.239 178.817 177.584 -0.010 0.000 1.055 47 A CA -0.120 51.908 52.037 -0.014 0.000 0.756 47 A CB 0.326 19.321 19.000 -0.009 0.000 0.986 47 A HN 0.816 nan 8.150 nan 0.000 0.505 48 Q N 2.536 122.335 119.800 -0.002 0.000 2.135 48 Q HA -0.175 4.444 4.340 0.466 0.000 0.204 48 Q C 1.994 177.995 176.000 0.002 0.000 0.981 48 Q CA 2.814 58.624 55.803 0.012 0.000 0.856 48 Q CB -0.486 28.262 28.738 0.018 0.000 0.902 48 Q HN 0.960 nan 8.270 nan 0.000 0.425 49 A N 0.177 122.994 122.820 -0.005 0.000 2.076 49 A HA -0.158 4.442 4.320 0.466 0.000 0.220 49 A C 1.254 178.830 177.584 -0.014 0.000 1.160 49 A CA 1.721 53.753 52.037 -0.009 0.000 0.653 49 A CB -0.359 18.636 19.000 -0.009 0.000 0.801 49 A HN 0.460 nan 8.150 nan 0.000 0.455 50 D N -0.642 119.748 120.400 -0.016 0.000 2.349 50 D HA 0.107 5.026 4.640 0.466 0.000 0.214 50 D C 1.452 177.730 176.300 -0.036 0.000 1.063 50 D CA -0.003 53.984 54.000 -0.023 0.000 0.847 50 D CB 0.170 40.959 40.800 -0.019 0.000 0.933 50 D HN 0.359 nan 8.370 nan 0.000 0.513 51 I N 1.114 121.665 120.570 -0.032 0.000 2.339 51 I HA -0.061 4.388 4.170 0.466 0.000 0.245 51 I C 2.501 178.576 176.117 -0.070 0.000 1.096 51 I CA 0.499 61.768 61.300 -0.051 0.000 1.408 51 I CB -0.983 37.023 38.000 0.010 0.000 1.092 51 I HN -0.121 nan 8.210 nan 0.000 0.423 52 A N 0.969 123.758 122.820 -0.051 0.000 1.978 52 A HA -0.122 4.478 4.320 0.466 0.000 0.220 52 A C 2.223 179.772 177.584 -0.059 0.000 1.170 52 A CA 1.950 53.952 52.037 -0.058 0.000 0.636 52 A CB -1.195 17.779 19.000 -0.044 0.000 0.810 52 A HN 0.464 nan 8.150 nan 0.000 0.448 53 G N -1.112 107.658 108.800 -0.049 0.000 3.141 53 G HA2 0.051 4.290 3.960 0.466 0.000 0.218 53 G HA3 0.051 4.290 3.960 0.466 0.000 0.218 53 G C 0.417 175.289 174.900 -0.047 0.000 1.170 53 G CA -0.126 44.949 45.100 -0.042 0.000 0.769 53 G HN 0.443 nan 8.290 nan 0.000 0.546 54 N N 1.104 119.762 118.700 -0.070 0.000 2.408 54 N HA 0.322 5.342 4.740 0.466 0.000 0.257 54 N C 1.374 176.839 175.510 -0.074 0.000 1.064 54 N CA 0.212 53.217 53.050 -0.076 0.000 0.952 54 N CB 1.633 40.045 38.487 -0.124 0.000 1.093 54 N HN -0.025 nan 8.380 nan 0.000 0.490 55 A N 4.136 126.937 122.820 -0.032 0.000 1.930 55 A HA -0.060 4.540 4.320 0.466 0.000 0.217 55 A C 2.050 179.640 177.584 0.011 0.000 1.175 55 A CA 1.709 53.739 52.037 -0.010 0.000 0.627 55 A CB -0.515 18.490 19.000 0.008 0.000 0.815 55 A HN 0.761 nan 8.150 nan 0.000 0.443 56 A N -0.544 122.294 122.820 0.029 0.000 1.930 56 A HA 0.046 4.646 4.320 0.466 0.000 0.217 56 A C 2.203 179.841 177.584 0.090 0.000 1.175 56 A CA 1.630 53.742 52.037 0.125 0.000 0.627 56 A CB -0.822 18.316 19.000 0.231 0.000 0.815 56 A HN 0.346 nan 8.150 nan 0.000 0.443 57 V N 1.047 120.814 119.914 -0.246 0.000 2.295 57 V HA -0.263 4.137 4.120 0.466 0.000 0.246 57 V C 3.056 179.066 176.094 -0.140 0.000 1.049 57 V CA 2.463 64.457 62.300 -0.509 0.000 1.024 57 V CB -0.992 30.437 31.823 -0.656 0.000 0.648 57 V HN 0.820 nan 8.190 nan 0.000 0.447 58 S N 1.174 116.817 115.700 -0.094 0.000 2.368 58 S HA -0.169 4.581 4.470 0.466 0.000 0.225 58 S C 2.124 176.731 174.600 0.012 0.000 1.030 58 S CA 1.400 59.572 58.200 -0.046 0.000 0.999 58 S CB -0.645 62.530 63.200 -0.041 0.000 0.844 58 S HN 0.579 nan 8.310 nan 0.000 0.459 59 A N 1.679 124.532 122.820 0.055 0.000 1.902 59 A HA -0.139 4.460 4.320 0.466 0.000 0.217 59 A C 2.135 179.792 177.584 0.122 0.000 1.181 59 A CA 1.983 54.072 52.037 0.087 0.000 0.623 59 A CB -1.343 17.721 19.000 0.108 0.000 0.818 59 A HN 0.738 nan 8.150 nan 0.000 0.443 60 H N -0.386 118.758 119.070 0.123 0.000 2.357 60 H HA 0.005 4.850 4.556 0.481 0.000 0.301 60 H C 2.189 177.579 175.328 0.103 0.000 1.082 60 H CA 1.726 57.875 56.048 0.168 0.000 1.342 60 H CB -0.605 29.368 29.762 0.352 0.000 1.389 60 H HN 0.335 nan 8.280 nan 0.000 0.511 61 G N -0.072 108.707 108.800 -0.036 0.000 2.442 61 G HA2 -0.286 3.954 3.960 0.466 0.000 0.219 61 G HA3 -0.286 3.954 3.960 0.466 0.000 0.219 61 G C 1.915 176.754 174.900 -0.102 0.000 1.141 61 G CA 1.005 46.044 45.100 -0.102 0.000 0.763 61 G HN 0.608 nan 8.290 nan 0.000 0.554 62 A N 0.247 123.032 122.820 -0.060 0.000 1.902 62 A HA -0.025 4.574 4.320 0.466 0.000 0.217 62 A C 2.530 180.009 177.584 -0.176 0.000 1.181 62 A CA 2.445 54.446 52.037 -0.061 0.000 0.623 62 A CB -0.974 18.034 19.000 0.014 0.000 0.818 62 A HN 0.294 nan 8.150 nan 0.000 0.443 63 T N -0.264 114.200 114.554 -0.150 0.000 2.720 63 T HA -0.133 4.497 4.350 0.466 0.000 0.268 63 T C 1.892 176.485 174.700 -0.178 0.000 1.037 63 T CA 1.632 63.641 62.100 -0.151 0.000 1.144 63 T CB -0.455 68.348 68.868 -0.107 0.000 0.864 63 T HN 0.168 nan 8.240 nan 0.000 0.444 64 V N 1.481 121.259 119.914 -0.228 0.000 2.261 64 V HA -0.126 4.274 4.120 0.466 0.000 0.246 64 V C 2.491 178.552 176.094 -0.055 0.000 1.047 64 V CA 1.593 63.822 62.300 -0.119 0.000 1.015 64 V CB -0.645 31.114 31.823 -0.107 0.000 0.642 64 V HN 0.442 nan 8.190 nan 0.000 0.446 65 L N -0.379 120.798 121.223 -0.075 0.000 2.156 65 L HA -0.149 4.470 4.340 0.466 0.000 0.208 65 L C 2.557 179.344 176.870 -0.138 0.000 1.095 65 L CA 1.575 56.443 54.840 0.046 0.000 0.770 65 L CB -0.579 41.556 42.059 0.126 0.000 0.914 65 L HN 0.321 nan 8.230 nan 0.000 0.439 66 K N 0.706 120.748 120.400 -0.596 0.000 2.148 66 K HA -0.233 4.367 4.320 0.466 0.000 0.204 66 K C 2.202 178.708 176.600 -0.157 0.000 1.050 66 K CA 1.237 57.144 56.287 -0.634 0.000 0.942 66 K CB 0.167 32.292 32.500 -0.626 0.000 0.724 66 K HN -0.055 nan 8.250 nan 0.000 0.446 67 K N 1.032 121.375 120.400 -0.095 0.000 2.057 67 K HA -0.121 4.479 4.320 0.466 0.000 0.206 67 K C 1.922 178.515 176.600 -0.011 0.000 1.050 67 K CA 0.988 57.259 56.287 -0.028 0.000 0.935 67 K CB -0.464 32.033 32.500 -0.005 0.000 0.715 67 K HN 0.133 nan 8.250 nan 0.000 0.439 68 L N 0.498 121.735 121.223 0.024 0.000 2.083 68 L HA 0.035 4.655 4.340 0.466 0.000 0.209 68 L C 2.064 178.879 176.870 -0.091 0.000 1.083 68 L CA 2.347 57.193 54.840 0.009 0.000 0.752 68 L CB -1.177 40.950 42.059 0.114 0.000 0.899 68 L HN 0.327 nan 8.230 nan 0.000 0.433 69 G N -1.229 107.594 108.800 0.038 0.000 2.440 69 G HA2 -0.260 3.980 3.960 0.466 0.000 0.218 69 G HA3 -0.260 3.980 3.960 0.466 0.000 0.218 69 G C 1.443 176.288 174.900 -0.091 0.000 1.154 69 G CA 0.794 45.840 45.100 -0.091 0.000 0.767 69 G HN 0.528 nan 8.290 nan 0.000 0.552 70 E N 0.007 120.200 120.200 -0.012 0.000 2.058 70 E HA -0.094 4.535 4.350 0.466 0.000 0.194 70 E C 2.602 179.178 176.600 -0.040 0.000 0.997 70 E CA 0.757 57.149 56.400 -0.014 0.000 0.801 70 E CB -0.223 29.475 29.700 -0.003 0.000 0.746 70 E HN 0.404 nan 8.360 nan 0.000 0.450 71 L N 0.629 121.822 121.223 -0.050 0.000 2.046 71 L HA -0.222 4.397 4.340 0.466 0.000 0.208 71 L C 2.514 179.385 176.870 0.003 0.000 1.077 71 L CA 0.963 55.787 54.840 -0.027 0.000 0.747 71 L CB -0.399 41.620 42.059 -0.067 0.000 0.896 71 L HN 0.174 nan 8.230 nan 0.000 0.432 72 L N -0.445 120.734 121.223 -0.073 0.000 2.056 72 L HA -0.212 4.408 4.340 0.466 0.000 0.207 72 L C 2.542 179.374 176.870 -0.063 0.000 1.078 72 L CA 1.395 56.222 54.840 -0.021 0.000 0.749 72 L CB -0.433 41.414 42.059 -0.354 0.000 0.901 72 L HN 0.193 nan 8.230 nan 0.000 0.433 73 K N 0.007 120.332 120.400 -0.125 0.000 2.283 73 K HA -0.060 4.540 4.320 0.466 0.000 0.202 73 K C 2.054 178.585 176.600 -0.117 0.000 1.048 73 K CA 1.022 57.250 56.287 -0.098 0.000 0.948 73 K CB -0.137 32.328 32.500 -0.057 0.000 0.742 73 K HN 0.266 nan 8.250 nan 0.000 0.458 74 A N 1.247 123.993 122.820 -0.124 0.000 2.119 74 A HA -0.077 4.522 4.320 0.466 0.000 0.216 74 A C 0.320 177.711 177.584 -0.322 0.000 1.152 74 A CA 0.601 52.548 52.037 -0.149 0.000 0.708 74 A CB -0.203 18.763 19.000 -0.057 0.000 0.805 74 A HN 0.287 nan 8.150 nan 0.000 0.460 75 K N -2.368 117.672 120.400 -0.600 0.000 3.096 75 K HA -0.214 4.385 4.320 0.466 0.000 0.266 75 K C 0.764 176.717 176.600 -1.078 0.000 1.043 75 K CA 0.380 55.924 56.287 -1.237 0.000 0.758 75 K CB -2.188 29.938 32.500 -0.624 0.000 1.260 75 K HN 1.558 nan 8.250 nan 0.000 0.481 76 G N -1.089 107.236 108.800 -0.793 0.000 2.175 76 G HA2 -0.286 3.953 3.960 0.466 0.000 0.244 76 G HA3 -0.286 3.953 3.960 0.466 0.000 0.244 76 G C -0.074 174.504 174.900 -0.536 0.000 0.982 76 G CA 0.200 45.031 45.100 -0.448 0.000 0.641 76 G HN 0.337 nan 8.290 nan 0.000 0.527 77 S N 1.085 116.533 115.700 -0.421 0.000 2.516 77 S HA 0.571 5.320 4.470 0.466 0.000 0.268 77 S C 0.381 174.866 174.600 -0.192 0.000 1.251 77 S CA -0.073 57.934 58.200 -0.321 0.000 1.153 77 S CB 0.173 63.252 63.200 -0.202 0.000 1.009 77 S HN 0.723 nan 8.310 nan 0.000 0.479 78 H N -0.319 118.709 119.070 -0.069 0.000 3.124 78 H HA 0.429 5.266 4.556 0.467 0.000 0.250 78 H C 1.156 176.464 175.328 -0.034 0.000 1.184 78 H CA -0.201 55.814 56.048 -0.055 0.000 1.013 78 H CB -0.211 29.517 29.762 -0.055 0.000 1.891 78 H HN 0.507 nan 8.280 nan 0.000 0.687 79 A N 1.684 124.592 122.820 0.146 0.000 1.902 79 A HA -0.021 4.578 4.320 0.466 0.000 0.217 79 A C 2.523 180.151 177.584 0.074 0.000 1.181 79 A CA 1.774 53.887 52.037 0.126 0.000 0.623 79 A CB -0.735 18.297 19.000 0.054 0.000 0.818 79 A HN 0.553 nan 8.150 nan 0.000 0.443 80 A N -0.634 122.215 122.820 0.049 0.000 2.067 80 A HA 0.061 4.661 4.320 0.466 0.000 0.219 80 A C 2.009 179.610 177.584 0.029 0.000 1.158 80 A CA 1.360 53.416 52.037 0.031 0.000 0.661 80 A CB -0.490 18.522 19.000 0.020 0.000 0.801 80 A HN 0.521 nan 8.150 nan 0.000 0.452 81 I N -1.429 119.162 120.570 0.035 0.000 2.429 81 I HA -0.051 4.398 4.170 0.466 0.000 0.247 81 I C 2.340 178.450 176.117 -0.012 0.000 1.099 81 I CA 0.776 62.085 61.300 0.014 0.000 1.422 81 I CB -0.114 37.892 38.000 0.010 0.000 1.112 81 I HN 0.356 nan 8.210 nan 0.000 0.430 82 L N 0.726 121.930 121.223 -0.031 0.000 2.131 82 L HA -0.076 4.543 4.340 0.466 0.000 0.206 82 L C 2.503 179.351 176.870 -0.036 0.000 1.087 82 L CA 1.370 56.149 54.840 -0.102 0.000 0.767 82 L CB -0.210 41.703 42.059 -0.243 0.000 0.917 82 L HN 0.039 nan 8.230 nan 0.000 0.441 83 K N 0.035 120.440 120.400 0.008 0.000 2.032 83 K HA -0.145 4.454 4.320 0.466 0.000 0.209 83 K C -0.503 176.105 176.600 0.012 0.000 1.048 83 K CA 1.794 58.090 56.287 0.015 0.000 0.927 83 K CB -1.196 31.318 32.500 0.024 0.000 0.712 83 K HN 0.345 nan 8.250 nan 0.000 0.441 84 P HA -0.133 nan 4.420 nan 0.000 0.218 84 P C 1.203 178.536 177.300 0.055 0.000 1.149 84 P CA 1.108 64.222 63.100 0.024 0.000 0.817 84 P CB 0.057 31.774 31.700 0.029 0.000 0.785 85 L N -1.032 120.230 121.223 0.066 0.000 2.027 85 L HA -0.154 4.465 4.340 0.466 0.000 0.206 85 L C 2.516 179.488 176.870 0.170 0.000 1.074 85 L CA 1.604 56.529 54.840 0.140 0.000 0.745 85 L CB -1.294 40.775 42.059 0.017 0.000 0.898 85 L HN -0.052 nan 8.230 nan 0.000 0.433 86 A N 0.429 123.287 122.820 0.064 0.000 1.883 86 A HA -0.242 4.358 4.320 0.466 0.000 0.217 86 A C 2.063 179.643 177.584 -0.007 0.000 1.186 86 A CA 2.125 54.228 52.037 0.111 0.000 0.624 86 A CB -0.650 18.407 19.000 0.095 0.000 0.822 86 A HN 0.444 nan 8.150 nan 0.000 0.444 87 N N 0.499 119.176 118.700 -0.039 0.000 2.084 87 N HA -0.150 4.870 4.740 0.466 0.000 0.190 87 N C 2.129 177.516 175.510 -0.204 0.000 1.030 87 N CA 2.044 55.016 53.050 -0.130 0.000 0.849 87 N CB -0.571 37.872 38.487 -0.072 0.000 1.012 87 N HN 0.670 nan 8.380 nan 0.000 0.423 88 S N -0.224 115.403 115.700 -0.121 0.000 2.387 88 S HA -0.073 4.676 4.470 0.466 0.000 0.226 88 S C 1.710 176.013 174.600 -0.495 0.000 1.026 88 S CA 0.841 58.856 58.200 -0.310 0.000 0.972 88 S CB -0.530 62.554 63.200 -0.194 0.000 0.814 88 S HN 0.342 nan 8.310 nan 0.000 0.477 89 H N 1.936 120.912 119.070 -0.158 0.000 2.395 89 H HA 0.365 5.199 4.556 0.462 0.000 0.299 89 H C 2.480 177.668 175.328 -0.234 0.000 1.070 89 H CA 1.287 57.359 56.048 0.041 0.000 1.356 89 H CB -0.550 29.496 29.762 0.473 0.000 1.401 89 H HN 0.571 nan 8.280 nan 0.000 0.524 90 A N -0.134 122.317 122.820 -0.614 0.000 1.897 90 A HA -0.142 4.458 4.320 0.466 0.000 0.215 90 A C 2.402 179.259 177.584 -1.210 0.000 1.181 90 A CA 2.098 53.313 52.037 -1.371 0.000 0.620 90 A CB -0.694 17.120 19.000 -1.975 0.000 0.821 90 A HN 0.566 nan 8.150 nan 0.000 0.443 91 T N -3.804 110.260 114.554 -0.817 0.000 3.034 91 T HA 0.191 4.820 4.350 0.466 0.000 0.248 91 T C 1.774 176.267 174.700 -0.346 0.000 1.040 91 T CA 0.900 62.668 62.100 -0.554 0.000 1.107 91 T CB 0.048 68.728 68.868 -0.313 0.000 0.932 91 T HN 0.385 nan 8.240 nan 0.000 0.474 92 K N 0.002 120.141 120.400 -0.435 0.000 2.108 92 K HA 0.146 4.746 4.320 0.466 0.000 0.204 92 K C 2.344 178.745 176.600 -0.333 0.000 1.036 92 K CA 0.754 56.804 56.287 -0.395 0.000 0.965 92 K CB -0.052 32.124 32.500 -0.541 0.000 0.804 92 K HN 0.343 nan 8.250 nan 0.000 0.454 93 H N 1.158 120.069 119.070 -0.264 0.000 2.512 93 H HA 0.137 4.974 4.556 0.468 0.000 0.279 93 H C -0.058 175.142 175.328 -0.213 0.000 0.999 93 H CA 0.520 56.395 56.048 -0.288 0.000 1.283 93 H CB 0.040 29.539 29.762 -0.438 0.000 1.421 93 H HN 0.079 nan 8.280 nan 0.000 0.554 94 K N 0.609 120.924 120.400 -0.141 0.000 3.393 94 K HA -0.120 4.479 4.320 0.466 0.000 0.272 94 K C -0.926 175.679 176.600 0.009 0.000 1.004 94 K CA 0.088 56.318 56.287 -0.095 0.000 0.764 94 K CB -1.223 31.253 32.500 -0.039 0.000 1.373 94 K HN 0.140 nan 8.250 nan 0.000 0.458 95 I N 1.269 121.888 120.570 0.082 0.000 2.306 95 I HA 0.210 4.660 4.170 0.466 0.000 0.288 95 I C -1.878 174.417 176.117 0.296 0.000 1.036 95 I CA -2.817 58.567 61.300 0.140 0.000 1.221 95 I CB 0.344 38.428 38.000 0.139 0.000 1.385 95 I HN -0.048 nan 8.210 nan 0.000 0.472 96 P HA 0.111 nan 4.420 nan 0.000 0.269 96 P C 1.247 178.661 177.300 0.190 0.000 1.209 96 P CA -0.176 63.072 63.100 0.247 0.000 0.776 96 P CB 1.130 32.923 31.700 0.157 0.000 0.876 97 I N 2.772 123.402 120.570 0.099 0.000 2.335 97 I HA -0.274 4.175 4.170 0.466 0.000 0.251 97 I C 1.496 177.687 176.117 0.124 0.000 1.129 97 I CA 1.694 62.999 61.300 0.009 0.000 1.402 97 I CB -0.480 37.360 38.000 -0.267 0.000 1.069 97 I HN 0.271 nan 8.210 nan 0.000 0.424 98 N N 1.121 119.861 118.700 0.067 0.000 2.272 98 N HA -0.173 4.846 4.740 0.466 0.000 0.185 98 N C 1.466 176.992 175.510 0.027 0.000 1.014 98 N CA 1.061 54.138 53.050 0.045 0.000 0.870 98 N CB -0.689 37.817 38.487 0.032 0.000 0.975 98 N HN 0.503 nan 8.380 nan 0.000 0.433 99 N N 0.123 118.825 118.700 0.003 0.000 2.289 99 N HA -0.093 4.926 4.740 0.466 0.000 0.184 99 N C 1.343 176.757 175.510 -0.160 0.000 1.016 99 N CA 0.619 53.611 53.050 -0.098 0.000 0.872 99 N CB -0.284 38.118 38.487 -0.140 0.000 0.973 99 N HN 0.295 nan 8.380 nan 0.000 0.433 100 F N 1.639 121.563 119.950 -0.043 0.000 2.234 100 F HA -0.084 4.720 4.527 0.462 0.000 0.299 100 F C 2.089 177.851 175.800 -0.063 0.000 1.087 100 F CA 0.912 58.879 58.000 -0.055 0.000 1.340 100 F CB 0.062 39.004 39.000 -0.096 0.000 1.031 100 F HN -0.103 nan 8.300 nan 0.000 0.500 101 K N 0.502 120.956 120.400 0.090 0.000 2.097 101 K HA -0.063 4.536 4.320 0.466 0.000 0.205 101 K C 1.942 178.516 176.600 -0.043 0.000 1.050 101 K CA 0.973 57.274 56.287 0.023 0.000 0.938 101 K CB -0.767 31.739 32.500 0.010 0.000 0.718 101 K HN 0.237 nan 8.250 nan 0.000 0.442 102 L N 0.242 121.387 121.223 -0.131 0.000 2.017 102 L HA -0.106 4.514 4.340 0.466 0.000 0.208 102 L C 2.370 179.119 176.870 -0.201 0.000 1.073 102 L CA 1.207 55.848 54.840 -0.332 0.000 0.745 102 L CB -0.428 41.285 42.059 -0.577 0.000 0.894 102 L HN 0.130 nan 8.230 nan 0.000 0.432 103 I N -0.830 119.676 120.570 -0.107 0.000 2.394 103 I HA -0.289 4.160 4.170 0.466 0.000 0.251 103 I C 2.789 178.913 176.117 0.011 0.000 1.136 103 I CA 0.988 62.267 61.300 -0.035 0.000 1.425 103 I CB 0.151 38.139 38.000 -0.019 0.000 1.079 103 I HN 0.253 nan 8.210 nan 0.000 0.425 104 S N 0.661 116.376 115.700 0.024 0.000 2.359 104 S HA -0.243 4.506 4.470 0.466 0.000 0.224 104 S C 1.955 176.574 174.600 0.032 0.000 1.035 104 S CA 1.653 59.876 58.200 0.038 0.000 1.018 104 S CB -0.270 62.950 63.200 0.033 0.000 0.876 104 S HN 0.451 nan 8.310 nan 0.000 0.448 105 E N 0.578 120.791 120.200 0.022 0.000 2.118 105 E HA -0.082 4.547 4.350 0.466 0.000 0.195 105 E C 2.271 178.909 176.600 0.064 0.000 0.992 105 E CA 1.095 57.523 56.400 0.047 0.000 0.804 105 E CB -0.696 29.046 29.700 0.070 0.000 0.741 105 E HN 0.462 nan 8.360 nan 0.000 0.458 106 V N 1.376 121.331 119.914 0.068 0.000 2.307 106 V HA -0.229 4.170 4.120 0.466 0.000 0.245 106 V C 2.484 178.599 176.094 0.035 0.000 1.045 106 V CA 1.401 63.738 62.300 0.062 0.000 1.024 106 V CB -0.517 31.338 31.823 0.055 0.000 0.651 106 V HN 0.171 nan 8.190 nan 0.000 0.449 107 L N 0.058 121.306 121.223 0.040 0.000 2.042 107 L HA -0.129 4.490 4.340 0.466 0.000 0.210 107 L C 2.369 179.271 176.870 0.054 0.000 1.076 107 L CA 1.822 56.694 54.840 0.054 0.000 0.749 107 L CB -0.549 41.566 42.059 0.094 0.000 0.893 107 L HN 0.127 nan 8.230 nan 0.000 0.432 108 V N -0.139 119.806 119.914 0.051 0.000 2.282 108 V HA -0.310 4.090 4.120 0.466 0.000 0.249 108 V C 2.704 178.816 176.094 0.030 0.000 1.057 108 V CA 1.930 64.256 62.300 0.042 0.000 1.032 108 V CB -0.770 31.074 31.823 0.034 0.000 0.645 108 V HN 0.428 nan 8.190 nan 0.000 0.447 109 K N -0.312 120.104 120.400 0.026 0.000 2.155 109 K HA -0.004 4.595 4.320 0.466 0.000 0.203 109 K C 2.079 178.681 176.600 0.003 0.000 1.052 109 K CA 0.886 57.182 56.287 0.015 0.000 0.948 109 K CB -0.592 31.918 32.500 0.017 0.000 0.728 109 K HN 0.418 nan 8.250 nan 0.000 0.448 110 V N 1.605 121.519 119.914 -0.000 0.000 2.358 110 V HA -0.190 4.210 4.120 0.466 0.000 0.246 110 V C 2.385 178.466 176.094 -0.022 0.000 1.047 110 V CA 1.462 63.751 62.300 -0.019 0.000 1.035 110 V CB -0.406 31.400 31.823 -0.029 0.000 0.658 110 V HN 0.262 nan 8.190 nan 0.000 0.452 111 M N -0.700 118.898 119.600 -0.003 0.000 2.229 111 M HA -0.178 4.581 4.480 0.466 0.000 0.264 111 M C 2.366 178.667 176.300 0.001 0.000 1.063 111 M CA 1.508 56.808 55.300 -0.000 0.000 1.114 111 M CB -0.503 32.124 32.600 0.045 0.000 1.387 111 M HN 0.332 nan 8.290 nan 0.000 0.420 112 Q N 1.072 120.876 119.800 0.006 0.000 2.096 112 Q HA -0.239 4.381 4.340 0.466 0.000 0.204 112 Q C 1.615 177.611 176.000 -0.007 0.000 0.982 112 Q CA 1.904 57.709 55.803 0.003 0.000 0.850 112 Q CB -0.147 28.595 28.738 0.005 0.000 0.901 112 Q HN 0.633 nan 8.270 nan 0.000 0.422 113 E N -0.755 119.437 120.200 -0.013 0.000 2.046 113 E HA -0.114 4.515 4.350 0.466 0.000 0.190 113 E C 1.414 177.998 176.600 -0.028 0.000 0.982 113 E CA 0.874 57.262 56.400 -0.020 0.000 0.800 113 E CB 0.306 29.992 29.700 -0.023 0.000 0.756 113 E HN 0.078 nan 8.360 nan 0.000 0.449 114 K N -1.193 119.184 120.400 -0.038 0.000 2.360 114 K HA 0.225 4.824 4.320 0.466 0.000 0.196 114 K C 0.599 177.163 176.600 -0.060 0.000 1.049 114 K CA 0.594 56.849 56.287 -0.053 0.000 1.049 114 K CB 1.716 34.173 32.500 -0.071 0.000 0.881 114 K HN 0.058 nan 8.250 nan 0.000 0.542 115 A N 0.083 122.874 122.820 -0.047 0.000 2.603 115 A HA 0.456 5.056 4.320 0.466 0.000 0.277 115 A C 0.939 178.515 177.584 -0.014 0.000 1.158 115 A CA 0.363 52.373 52.037 -0.045 0.000 0.962 115 A CB 0.222 19.186 19.000 -0.060 0.000 1.189 115 A HN 0.197 nan 8.150 nan 0.000 0.552 116 G N -0.121 108.672 108.800 -0.011 0.000 2.179 116 G HA2 -0.228 4.011 3.960 0.466 0.000 0.257 116 G HA3 -0.228 4.011 3.960 0.466 0.000 0.257 116 G C 0.216 175.123 174.900 0.011 0.000 1.010 116 G CA 0.396 45.496 45.100 -0.001 0.000 0.736 116 G HN 0.944 nan 8.290 nan 0.000 0.513 117 L N 1.696 122.929 121.223 0.015 0.000 2.407 117 L HA 0.380 4.999 4.340 0.466 0.000 0.282 117 L C 0.726 177.606 176.870 0.016 0.000 1.110 117 L CA -0.339 54.516 54.840 0.026 0.000 0.863 117 L CB 0.111 42.192 42.059 0.037 0.000 1.207 117 L HN 0.437 nan 8.230 nan 0.000 0.454 118 D N 3.843 124.252 120.400 0.015 0.000 2.478 118 D HA 0.211 5.130 4.640 0.466 0.000 0.269 118 D C 0.956 177.262 176.300 0.010 0.000 1.232 118 D CA 0.010 54.017 54.000 0.010 0.000 1.059 118 D CB 0.964 41.770 40.800 0.009 0.000 1.104 118 D HN 0.427 nan 8.370 nan 0.000 0.566 119 A N -0.277 122.547 122.820 0.007 0.000 1.908 119 A HA 0.003 4.603 4.320 0.466 0.000 0.218 119 A C 2.114 179.700 177.584 0.004 0.000 1.181 119 A CA 2.263 54.304 52.037 0.006 0.000 0.627 119 A CB -1.623 17.380 19.000 0.004 0.000 0.818 119 A HN 0.682 nan 8.150 nan 0.000 0.445 120 G N -0.784 108.019 108.800 0.005 0.000 2.408 120 G HA2 0.053 4.293 3.960 0.466 0.000 0.217 120 G HA3 0.053 4.293 3.960 0.466 0.000 0.217 120 G C 1.499 176.400 174.900 0.002 0.000 1.150 120 G CA 1.199 46.300 45.100 0.002 0.000 0.776 120 G HN 0.722 nan 8.290 nan 0.000 0.542 121 G N 0.166 108.971 108.800 0.008 0.000 2.432 121 G HA2 -0.138 4.101 3.960 0.466 0.000 0.219 121 G HA3 -0.138 4.101 3.960 0.466 0.000 0.219 121 G C 1.780 176.685 174.900 0.009 0.000 1.135 121 G CA 1.003 46.111 45.100 0.012 0.000 0.767 121 G HN 0.513 nan 8.290 nan 0.000 0.550 122 Q N -0.192 119.613 119.800 0.009 0.000 2.079 122 Q HA -0.068 4.552 4.340 0.466 0.000 0.200 122 Q C 2.852 178.850 176.000 -0.004 0.000 0.974 122 Q CA 1.684 57.492 55.803 0.008 0.000 0.840 122 Q CB -0.320 28.425 28.738 0.010 0.000 0.898 122 Q HN 0.387 nan 8.270 nan 0.000 0.430 123 T N 1.022 115.572 114.554 -0.007 0.000 2.684 123 T HA -0.223 4.406 4.350 0.466 0.000 0.267 123 T C 1.924 176.604 174.700 -0.033 0.000 1.036 123 T CA 1.375 63.465 62.100 -0.016 0.000 1.148 123 T CB -0.392 68.469 68.868 -0.013 0.000 0.863 123 T HN 0.427 nan 8.240 nan 0.000 0.436 124 A N 1.166 123.964 122.820 -0.036 0.000 1.908 124 A HA -0.039 4.561 4.320 0.466 0.000 0.218 124 A C 2.253 179.776 177.584 -0.101 0.000 1.181 124 A CA 1.430 53.427 52.037 -0.067 0.000 0.627 124 A CB -0.818 18.151 19.000 -0.052 0.000 0.818 124 A HN 0.411 nan 8.150 nan 0.000 0.445 125 L N -0.174 121.012 121.223 -0.062 0.000 2.056 125 L HA -0.092 4.527 4.340 0.466 0.000 0.207 125 L C 2.404 179.232 176.870 -0.070 0.000 1.078 125 L CA 1.839 56.640 54.840 -0.064 0.000 0.749 125 L CB -0.621 41.438 42.059 0.001 0.000 0.901 125 L HN 0.348 nan 8.230 nan 0.000 0.433 126 R N -0.462 120.011 120.500 -0.045 0.000 2.091 126 R HA -0.166 4.453 4.340 0.466 0.000 0.238 126 R C 2.014 178.275 176.300 -0.066 0.000 1.136 126 R CA 1.567 57.643 56.100 -0.040 0.000 0.959 126 R CB -0.537 29.750 30.300 -0.023 0.000 0.856 126 R HN 0.467 nan 8.270 nan 0.000 0.437 127 N N 0.119 118.766 118.700 -0.087 0.000 2.106 127 N HA -0.113 4.907 4.740 0.466 0.000 0.188 127 N C 1.861 177.272 175.510 -0.164 0.000 1.029 127 N CA 1.037 54.024 53.050 -0.105 0.000 0.848 127 N CB -0.396 38.028 38.487 -0.104 0.000 1.007 127 N HN -0.002 nan 8.380 nan 0.000 0.423 128 V N 1.498 121.255 119.914 -0.263 0.000 2.343 128 V HA -0.184 4.216 4.120 0.466 0.000 0.247 128 V C 2.290 178.256 176.094 -0.213 0.000 1.051 128 V CA 1.209 63.262 62.300 -0.412 0.000 1.036 128 V CB -0.378 31.069 31.823 -0.627 0.000 0.654 128 V HN 0.246 nan 8.190 nan 0.000 0.451 129 M N 0.395 119.912 119.600 -0.137 0.000 2.213 129 M HA -0.070 4.690 4.480 0.466 0.000 0.263 129 M C 2.296 178.556 176.300 -0.067 0.000 1.062 129 M CA 1.873 57.128 55.300 -0.075 0.000 1.105 129 M CB -1.919 30.662 32.600 -0.033 0.000 1.385 129 M HN 0.429 nan 8.290 nan 0.000 0.417 130 G N 0.258 109.017 108.800 -0.068 0.000 2.422 130 G HA2 -0.151 4.089 3.960 0.466 0.000 0.218 130 G HA3 -0.151 4.089 3.960 0.466 0.000 0.218 130 G C 1.710 176.582 174.900 -0.046 0.000 1.146 130 G CA 0.499 45.567 45.100 -0.053 0.000 0.769 130 G HN 0.445 nan 8.290 nan 0.000 0.547 131 I N 0.423 120.970 120.570 -0.039 0.000 2.179 131 I HA -0.152 4.297 4.170 0.466 0.000 0.242 131 I C 2.672 178.806 176.117 0.028 0.000 1.088 131 I CA 0.927 62.241 61.300 0.023 0.000 1.357 131 I CB -0.213 37.837 38.000 0.083 0.000 1.051 131 I HN 0.142 nan 8.210 nan 0.000 0.409 132 I N 0.601 121.161 120.570 -0.016 0.000 2.179 132 I HA -0.296 4.153 4.170 0.466 0.000 0.242 132 I C 2.447 178.458 176.117 -0.176 0.000 1.088 132 I CA 1.653 62.891 61.300 -0.103 0.000 1.357 132 I CB -0.213 37.710 38.000 -0.129 0.000 1.051 132 I HN 0.152 nan 8.210 nan 0.000 0.409 133 I N 0.611 121.080 120.570 -0.167 0.000 2.315 133 I HA -0.250 4.199 4.170 0.466 0.000 0.248 133 I C 2.746 178.747 176.117 -0.193 0.000 1.117 133 I CA 1.162 62.319 61.300 -0.238 0.000 1.404 133 I CB -0.431 37.480 38.000 -0.149 0.000 1.071 133 I HN 0.171 nan 8.210 nan 0.000 0.419 134 A N 0.177 122.935 122.820 -0.103 0.000 1.933 134 A HA -0.264 4.336 4.320 0.466 0.000 0.218 134 A C 2.047 179.597 177.584 -0.057 0.000 1.175 134 A CA 2.087 54.084 52.037 -0.067 0.000 0.628 134 A CB -0.519 18.465 19.000 -0.027 0.000 0.814 134 A HN 0.364 nan 8.150 nan 0.000 0.444 135 D N -0.081 120.293 120.400 -0.043 0.000 2.123 135 D HA -0.070 4.849 4.640 0.466 0.000 0.200 135 D C 1.946 178.209 176.300 -0.061 0.000 0.976 135 D CA 0.924 54.920 54.000 -0.006 0.000 0.831 135 D CB -0.219 40.633 40.800 0.086 0.000 0.974 135 D HN 0.414 nan 8.370 nan 0.000 0.469 136 L N 0.438 121.556 121.223 -0.175 0.000 2.012 136 L HA -0.198 4.421 4.340 0.466 0.000 0.210 136 L C 2.494 179.276 176.870 -0.147 0.000 1.073 136 L CA 1.409 56.115 54.840 -0.223 0.000 0.748 136 L CB -0.486 41.234 42.059 -0.564 0.000 0.891 136 L HN 0.057 nan 8.230 nan 0.000 0.431 137 E N 0.596 120.663 120.200 -0.222 0.000 2.077 137 E HA -0.209 4.420 4.350 0.466 0.000 0.193 137 E C 2.082 178.694 176.600 0.020 0.000 0.989 137 E CA 1.646 57.948 56.400 -0.163 0.000 0.800 137 E CB -0.191 29.422 29.700 -0.145 0.000 0.746 137 E HN 0.358 nan 8.360 nan 0.000 0.452 138 A N 0.915 123.743 122.820 0.014 0.000 1.908 138 A HA -0.226 4.373 4.320 0.466 0.000 0.218 138 A C 2.137 179.774 177.584 0.088 0.000 1.181 138 A CA 1.775 53.840 52.037 0.048 0.000 0.627 138 A CB -0.761 18.257 19.000 0.031 0.000 0.818 138 A HN 0.344 nan 8.150 nan 0.000 0.445 139 N N -1.436 117.324 118.700 0.100 0.000 2.142 139 N HA -0.164 4.856 4.740 0.466 0.000 0.186 139 N C 1.650 177.276 175.510 0.194 0.000 1.023 139 N CA 1.602 54.725 53.050 0.121 0.000 0.852 139 N CB -0.401 38.144 38.487 0.096 0.000 0.998 139 N HN 0.549 nan 8.380 nan 0.000 0.424 140 Y N 1.988 122.305 120.300 0.028 0.000 2.114 140 Y HA -0.180 4.648 4.550 0.464 0.000 0.282 140 Y C 2.398 178.399 175.900 0.168 0.000 1.165 140 Y CA 1.356 59.516 58.100 0.099 0.000 1.148 140 Y CB -0.283 38.231 38.460 0.090 0.000 0.972 140 Y HN 0.020 nan 8.280 nan 0.000 0.504 141 K N -0.247 120.318 120.400 0.275 0.000 2.097 141 K HA -0.218 4.382 4.320 0.466 0.000 0.206 141 K C 2.015 178.688 176.600 0.122 0.000 1.049 141 K CA 1.509 57.900 56.287 0.172 0.000 0.933 141 K CB -0.200 32.368 32.500 0.114 0.000 0.717 141 K HN 0.356 nan 8.250 nan 0.000 0.442 142 E N 0.898 121.164 120.200 0.111 0.000 2.418 142 E HA -0.117 4.513 4.350 0.466 0.000 0.197 142 E C 1.295 177.944 176.600 0.082 0.000 1.026 142 E CA 0.439 56.885 56.400 0.076 0.000 0.862 142 E CB 0.176 29.912 29.700 0.060 0.000 0.799 142 E HN 0.277 nan 8.360 nan 0.000 0.518 143 L N -0.876 120.428 121.223 0.136 0.000 2.607 143 L HA 0.260 4.879 4.340 0.466 0.000 0.228 143 L C 1.248 178.209 176.870 0.152 0.000 1.123 143 L CA 0.429 55.377 54.840 0.180 0.000 0.890 143 L CB 0.616 42.817 42.059 0.237 0.000 1.103 143 L HN 0.298 nan 8.230 nan 0.000 0.468 144 G N -0.122 108.713 108.800 0.059 0.000 2.131 144 G HA2 -0.269 3.971 3.960 0.466 0.000 0.223 144 G HA3 -0.269 3.971 3.960 0.466 0.000 0.223 144 G C -0.166 174.516 174.900 -0.363 0.000 0.990 144 G CA -0.575 44.425 45.100 -0.166 0.000 0.671 144 G HN 0.153 nan 8.290 nan 0.000 0.521 145 F N 1.030 121.003 119.950 0.039 0.000 2.403 145 F HA 0.641 5.449 4.527 0.469 0.000 0.355 145 F C 0.992 176.899 175.800 0.178 0.000 1.119 145 F CA -0.425 57.628 58.000 0.088 0.000 1.007 145 F CB 2.348 41.363 39.000 0.026 0.000 1.194 145 F HN -0.039 nan 8.300 nan 0.000 0.443 146 S N 0.933 116.773 115.700 0.233 0.000 2.780 146 S HA 0.243 4.993 4.470 0.466 0.000 0.248 146 S C 0.841 175.531 174.600 0.150 0.000 1.036 146 S CA -0.283 58.019 58.200 0.169 0.000 1.061 146 S CB 0.497 63.748 63.200 0.084 0.000 1.037 146 S HN 0.758 nan 8.310 nan 0.000 0.584 147 G N 0.000 108.913 108.800 0.189 0.000 5.446 147 G HA2 0.000 4.239 3.960 0.466 0.000 0.244 147 G HA3 0.000 4.239 3.960 0.466 0.000 0.244 147 G CA 0.000 45.186 45.100 0.143 0.000 0.502 147 G HN 0.000 nan 8.290 nan 0.000 0.925